(1R,5S,6R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 723972
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCO)CN(C2)Cc1c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: OCCNC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H24N2O3/c1-11-3-4-16-13(7-11)12(2)17(24-16)10-21-8-14-15(9-21)18(14)19(23)20-5-6-22/h3-4,7,14-15,18,22H,5-6,8-10H2,1-2H3,(H,20,23)/t14-,15+,18+
• InChIKey: CMUTYWBIKIYGSU-HWWDLCQESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-3-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(2-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.136593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0640182
• LogD (pH = 7.4): -0.53652674
• Log P: 1.1974344
• 摩尔折射率: 92.7338 cm^3
• 极化性: 36.697754 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.5
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5